Crystallography Open Database

Information card for entry 7035939

Preview

Coordinates	7035939.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{(ppy)2 Ir [phen(N-o-Xyl)2]} (PF6) . MeCN
Formula	C52 H43 F6 Ir N7 P
Calculated formula	C52 H43 F6 Ir N7 P
SMILES	c12ccccc1c1cccc[n]1[Ir]132(c2c(c4cccc[n]34)cccc2)[n]2c3c4c(ccc[n]14)C(C(c3ccc2)=Nc1c(C)cccc1C)=Nc1c(cccc1C)C.N#CC.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Novel phenanthroline-diaryldiazadiene ligands with heteroditopic coordination spheres.
Authors of publication	Sorsche, Dieter; Pehlken, Christian; Baur, Christian; Rommel, Sebastian; Kastner, Katharina; Streb, Carsten; Rau, Sven
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	35
Pages of publication	15404 - 15407
a	8.9794 ± 0.0004 Å
b	16.0111 ± 0.0006 Å
c	17.5265 ± 0.0008 Å
α	113.881 ± 0.004°
β	92.391 ± 0.004°
γ	101.791 ± 0.003°
Cell volume	2233.54 ± 0.19 Å³
Cell temperature	150.1 ± 0.4 K
Ambient diffraction temperature	150.1 ± 0.4 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
161264 (current)	2015-10-09	cif/ Updating files of 7035937, 7035938, 7035939 Original log message: Adding full bibliography for 7035937--7035939.cif.	7035939.cif
152499	2015-07-24	cif/ Adding structures of 7035937, 7035938, 7035939 via cif-deposit CGI script.	7035939.cif